PDB-9g7k: Staphylococcus aureus MazF in complex with Nanobody 12

Basic information

• Entry: Database: PDB / ID: 9g7k
• Title: Staphylococcus aureus MazF in complex with Nanobody 12

Components

• Endoribonuclease MazF
• Nanobody 12

• Keywords: TOXIN / Toxin-antitoxin system / Ribonuclease / Nanobody

Function / homology

Function:

rRNA catabolic process / mRNA catabolic process / RNA endonuclease activity / Hydrolases; Acting on ester bonds / DNA binding / RNA binding

Domain/homology:

mRNA interferase PemK-like / PemK-like, MazF-like toxin of type II toxin-antitoxin system / Plasmid maintenance toxin/Cell growth inhibitor

Component:

Endoribonuclease MazF

• Biological species: Staphylococcus aureus (bacteria); Lama glama (llama)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.08687404886 Å
• Authors: Zorzini, V. / Haesaerts, S. / Loris, R.

Funding support

Belgium, 1items

Organization	Grant number	Country
Vrije Universiteit Brussel	SPR13	Belgium

• Citation: Journal: To Be Published; Title: Nanobody-mediated activation and inhibition of Staphylococcus aureus MazF; Authors: Prolic-Kalinsek, M. / Zorzini, V. / Haesaerts, S. / De Bruyn, P. / Loris, R.

History

Deposition	Jul 21, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 31, 2024	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Endoribonuclease MazF

B: Endoribonuclease MazF

C: Nanobody 12

D: Nanobody 12

E: Endoribonuclease MazF

F: Endoribonuclease MazF

G: Nanobody 12

H: Nanobody 12

hetero molecules

Summary:

• 122 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	122,326	39
Polymers	120,015	8
Non-polymers	2,311	31
Water	9,692	538

1

A: Endoribonuclease MazF

B: Endoribonuclease MazF

C: Nanobody 12

D: Nanobody 12

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 60.9 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	60,918	16
Polymers	60,007	4
Non-polymers	910	12
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	8100 Å2
ΔGint	-128 kcal/mol
Surface area	20350 Å2

2

E: Endoribonuclease MazF

F: Endoribonuclease MazF

G: Nanobody 12

H: Nanobody 12

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 61.4 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	61,408	23
Polymers	60,007	4
Non-polymers	1,401	19
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	8960 Å2
ΔGint	-221 kcal/mol
Surface area	20180 Å2

Unit cell

Length a, b, c (Å)	52.190, 61.270, 97.310
Angle α, β, γ (deg.)	89.850, 83.890, 67.190
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Components

#1: Protein

A B E F
Endoribonuclease MazF / SaMazF / Toxin MazF / mRNA interferase MazF

Details:

Mass: 14952.206 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: mazF, SA1873 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q7A4G9, Hydrolases; Acting on ester bonds

#2: Antibody

C D G H
Nanobody 12

Details:

Mass: 15051.495 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli BL21(DE3) (bacteria)

#3: Chemical

A-201 B-201 D-201 D-202 E-201 F-201 G-201 G-202 G-203 G-204 G-205
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Cl

#4: Chemical

A-202 B-202 B-203 B-204 B-205 C-201 C-202 C-203 E-202 E-203 E-204 F-202 G-206 G-207 G-208 H-201 H-202 H-203 H-204 H-205
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 20 / Source method: isolated from a natural source / Formula: SO₄

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 538 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 2.59 ų/Da / Density % sol: 52.44 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion / pH: 4.6 ; Details: 0.2 M ammonium sulphate, 0.1 M Na-cacodylate pH 4.6, 30% (w/v) PEG-4000

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.978 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 18, 2014
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.978 Å / Relative weight: 1
• Reflection: Resolution: 2.08687404886→47.8627402241 Å / Num. obs: 61618 / % possible obs: 93.8 % / Redundancy: 1.96 % / B_iso Wilson estimate: 33.55607078 Ų / CC_1/2: 0.997 / R_merge(I) obs: 0.054 / Net I/σ(I): 9.1
• Reflection shell: Resolution: 2.08687404886→2.21 Å / Redundancy: 1.91 % / R_merge(I) obs: 0.355 / Num. unique obs: 9022 / CC_1/2: 0.859 / % possible all: 85

Processing

Software

Name	Version	Classification
PHENIX	1.11.1_2575	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.08687404886→47.8627402241 Å / SU ML: 0.276953173526 / Cross valid method: FREE R-VALUE / σ(F): 1.96221656014 / Phase error: 29.0561837828
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.233530947746	3079	5.0008933067 %
Rwork	0.189174361156	58490	-
obs	0.191407936985	61569	93.7737027278 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 46.8787555474 Ų

Refinement step

Cycle: LAST / Resolution: 2.08687404886→47.8627402241 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7450	0	111	538	8099

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.00237301679316	7707
X-RAY DIFFRACTION	f_angle_d	0.527660806552	10485
X-RAY DIFFRACTION	f_chiral_restr	0.0449129999411	1160
X-RAY DIFFRACTION	f_plane_restr	0.00390518203339	1338
X-RAY DIFFRACTION	f_dihedral_angle_d	10.7047902507	4564

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.0869-2.1195	0.33088871892	88	0.303550172926	1662	X-RAY DIFFRACTION	58.2750582751
2.1195-2.1542	0.328216835216	141	0.288151862304	2690	X-RAY DIFFRACTION	95.4162453657
2.1542-2.1914	0.327853279536	144	0.277466117286	2721	X-RAY DIFFRACTION	95.0879522071
2.1914-2.2312	0.327093813922	139	0.269642816221	2648	X-RAY DIFFRACTION	95.6089193825
2.2312-2.2741	0.325417295894	143	0.264478207216	2734	X-RAY DIFFRACTION	93.9581972567
2.2741-2.3206	0.297458645052	139	0.246494863442	2647	X-RAY DIFFRACTION	95.4109589041
2.3206-2.371	0.314039666782	146	0.240728135351	2769	X-RAY DIFFRACTION	95.9197104311
2.371-2.4262	0.266273817186	141	0.242983170158	2683	X-RAY DIFFRACTION	96.0544217687
2.4262-2.4868	0.306358610097	143	0.227463599821	2723	X-RAY DIFFRACTION	95.8528428094
2.4868-2.5541	0.238235972124	145	0.221274346814	2743	X-RAY DIFFRACTION	96.0745176314
2.5541-2.6292	0.285212645011	142	0.223886873303	2707	X-RAY DIFFRACTION	95.1569806279
2.6292-2.7141	0.300757696587	139	0.212583752333	2628	X-RAY DIFFRACTION	94.2117807286
2.7141-2.8111	0.266320545098	143	0.210707871274	2717	X-RAY DIFFRACTION	95.7161981258
2.8111-2.9236	0.256761509656	142	0.21786352238	2704	X-RAY DIFFRACTION	94.6143617021
2.9236-3.0566	0.251524760264	144	0.210239213585	2734	X-RAY DIFFRACTION	95.8055925433
3.0566-3.2178	0.268572124316	141	0.194846422189	2675	X-RAY DIFFRACTION	95.489996609
3.2178-3.4193	0.217370611292	143	0.17327870338	2713	X-RAY DIFFRACTION	95.9355055425
3.4193-3.6832	0.201051282316	140	0.153910494253	2667	X-RAY DIFFRACTION	93.9110070258
3.6832-4.0537	0.181181371559	142	0.138199455421	2701	X-RAY DIFFRACTION	95.0200534759
4.0537-4.6399	0.1812697726	144	0.128099622959	2731	X-RAY DIFFRACTION	96.218206158
4.6399-5.8441	0.184030740209	145	0.157740119321	2752	X-RAY DIFFRACTION	96.5666666667
5.8441-47.8627402241	0.211423622377	145	0.200023869752	2741	X-RAY DIFFRACTION	97.1063257066

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	4.24783170525	0.354272514797	0.309012568037	2.92494430758	-1.65738724643	4.44944005613	0.0213348731412	0.876692923867	0.234455837946	-1.03012942734	-0.0972501646712	-0.194638050734	0.185065961918	0.130491994577	0.0943376435008	0.600573784602	-0.0252578525644	0.0612430677476	0.404628315732	0.0277129846828	0.378970061219	18.7165078134	-16.5876223042	-34.2678926898
2	9.53343488013	-2.09865128382	-4.29212619822	6.41116715498	1.71507462847	5.49438597705	-0.200316663039	-0.0479919052556	0.526623322347	0.194557042022	0.32894476254	-0.893012681081	-0.23469771458	0.517791267547	0.0379589937197	0.490379106509	-0.0997589175003	-0.082839572103	0.373989229652	0.0403570263318	0.377252124493	21.637441937	-5.23921889532	-17.0238561846
3	3.31211039279	-0.728236145792	-0.446360173668	4.31963505575	-1.29110997433	2.61810919203	-0.0363979296841	0.243068406916	-0.109729286003	-0.69060599981	0.0247128898434	0.00488537044307	0.177805618351	-0.227620533391	-0.0190116764239	0.443710303056	-0.0597957150612	0.00870850035837	0.225630812318	-0.0110098964838	0.240580901724	14.0796277786	-14.1359349048	-28.364726664
4	8.68315454429	-0.489152755244	0.871181615618	0.176292302718	-0.605013313419	2.08783143018	-0.610919347379	-0.361031179656	0.038465307952	0.357726362963	0.198688064651	-0.0482653236759	-0.270918527111	0.39482189962	0.404358840745	0.615419224538	-0.0117254576398	-0.0361656019576	0.382713842533	0.0553097566169	0.382418224908	19.5131767749	-20.8309539514	-10.028699212
5	7.54727789798	-0.146335492729	-3.56275859408	0.148635029767	-0.337688861393	4.29331036237	-0.316221918151	-0.734678627947	-0.673692274994	-0.168391949164	0.0830017072891	-0.207536706501	0.405667365167	0.622487661424	0.312132692378	0.496770774982	-0.0158680559212	0.0788900610634	0.241832940528	-0.0169920130626	0.399707103125	22.0033738615	-26.7726505437	-19.2113388254
6	2.84553688371	-0.38000640712	-1.55371842617	7.1359870123	-4.31568756581	3.75001032337	-0.885693485208	-0.336411537747	-0.198543198996	0.693506181503	-0.372343652089	-1.7362263337	0.0268409291349	1.51959299889	1.09269448058	0.594827133314	0.0263714918333	-0.068221190436	0.69732890416	0.0300427139372	0.622188295753	28.816559133	-23.9188714224	-19.8217079661
7	1.24442203625	-0.405746164604	0.505128494597	1.3332593438	-0.218574906242	2.65616784119	-0.0583881791231	-0.0797365196093	0.135649322182	-0.0705960420945	-0.103983334691	-0.129536935647	-0.143468658076	-0.0662574751128	0.122210851518	0.423174563638	-0.0485484808288	-0.0194645790527	0.223551314683	-0.019847294236	0.284835008	16.6447657562	-11.4508164746	-22.3868828771
8	7.01924915127	1.31801795824	-2.27139955925	6.34856544734	-3.47560921116	7.62495509986	-0.272222512017	-0.11160053781	-0.392715860886	-1.02408500589	-0.280059004006	-0.550369794488	0.644115668728	0.783214357514	0.404604324326	0.546299790503	-0.0241432839374	-0.00885342478109	0.381852937167	-0.0626781831889	0.287786025393	21.6887440755	-20.6152770556	-30.2367165559
9	7.36909260203	-3.87354232988	-3.60883055466	6.64680181008	3.91639913293	8.39323075166	0.164638263024	0.315149766622	-0.749445385649	-0.460141723601	-0.236046141141	-0.156179870115	0.452570645213	-0.345295057602	0.0860609105127	0.564166915419	-0.132779797437	-0.0267471456116	0.312715279401	0.00117689075709	0.346842510433	9.11798840211	-24.8120164462	-19.5062971097
10	6.42664127585	-5.33447203732	1.7056759648	6.22680220301	1.13950292122	4.07404157565	-0.0759652073352	-0.474503537574	-0.587550539851	0.571880339153	0.0241436447263	1.12568430892	0.893571479853	-1.23094986605	0.16847779406	0.590884510569	-0.191555279128	-0.0391314234965	0.453273695817	0.0110781531658	0.342925183757	-0.000695826788493	-18.5834126817	-14.660943459
11	3.29920531078	0.626318385882	1.75149759002	3.03278189841	2.04134886616	3.64333174017	0.520283763663	-1.14276299068	0.604841739456	0.711097654965	-0.627203118026	-0.031340352952	-0.152738825469	-0.22565275945	0.107949217515	0.556025480511	-0.0280887192255	0.0103227702343	0.479444057007	-0.124815301888	0.41140718887	4.21675350081	-1.29645981572	-7.83941294395
12	3.66027610871	2.2599619461	0.440902860817	8.73194528384	5.19711853058	8.18462670627	-0.0552900469031	-0.137314803588	0.235269997336	-0.0473762446738	0.283947728167	-0.387689496516	-1.43219106842	0.570028312798	-0.148193417102	0.636389865441	-0.14312813758	-0.06066717406	0.332340417531	0.0134738346198	0.339644765647	14.4751648996	1.2756046207	-25.2757995879
13	5.91192612023	1.32141312542	-0.271777478544	4.67830656452	2.86102761487	1.95119501063	0.0464627381583	-0.434272547092	-0.227767349064	0.645735803392	-0.135763718484	0.103249594336	-0.0662895747107	-0.271676368009	0.106688755599	0.405670936921	-0.0580253223009	-0.0370578012942	0.294692498474	-0.0273198156248	0.200683032241	6.92144581564	-6.53695128876	-11.6864320246
14	0.00282186536878	-0.0364560250658	0.00419921764	4.08828750172	-0.51596318249	0.064610007752	-0.370247948488	0.276017136565	0.74851338418	-2.1935924572	-0.488187974447	1.15456556224	-1.0695168107	-0.562009531305	0.741002202525	0.911441432371	0.0624095560313	-0.280703728536	0.423238415954	-0.0261210292156	0.505951031327	-1.44580500711	-1.24676850616	-29.7596759247
15	3.69836150287	1.45937574709	-1.11404148989	2.25454160818	1.98735310508	6.64180672775	-0.150367321102	0.357727976407	1.2659464772	-0.555554517841	0.161021729712	1.05974054602	-0.979567824763	-1.24891010162	-0.152155705807	0.697376853351	0.20183690727	-0.050809958627	0.482914426902	-0.0313297053052	0.712644554775	-5.96559379848	3.09027594752	-21.625023755
16	2.01648362716	-0.985020698317	0.852688416999	4.85923017092	-0.111674533557	6.10965458466	-0.044475208043	0.903037728234	0.507238438641	-0.412593207923	-0.223011575336	0.112458787705	-1.1635215446	0.097607751935	0.202379969325	0.453382168708	0.00619210761599	-0.0336305789571	0.296269420932	0.00391159396111	0.28845555694	2.25148211978	-3.6423498707	-25.4319607004
17	6.56182581175	0.889222975314	-0.961515292175	8.83991599267	-0.610981963959	2.68620923674	0.203532776992	-0.0350182060231	0.185146088826	-0.0429273896813	-0.0963511455464	-0.314531080305	-0.505133631915	-0.148915738084	-0.141320370166	0.447231554072	-0.0172135252516	-0.0885937174269	0.277068349607	-0.00704103733207	0.261369893829	13.3438623823	-3.18363766824	-14.088980885
18	3.82075339646	3.74941932831	4.46617336547	5.45766377116	4.09751213881	5.28766507385	0.525502787067	-0.517233998814	0.960440577486	0.595354686253	-0.666885167869	0.396906141871	-0.238247708336	-0.722526664765	0.201474551453	0.722867008929	0.0293611213406	-0.0838249479067	0.386441843677	-0.0883872655965	0.33974881816	-0.430687609519	1.52921900581	-10.7222231995
19	3.10932711886	-4.10150443399	-3.19791871297	9.4894071259	5.0686079029	3.60177053194	-0.199742129979	-0.684384962861	0.132548877076	0.650886994292	0.0666137663643	0.478591867438	0.914319850228	-0.653650416817	0.191125776212	0.443271462467	-0.104024814123	-0.0597150087194	0.480562182953	-0.01461124044	0.306238019833	-4.45142258912	-11.4984384003	-20.7332953077
20	9.47243522308	-5.67816526291	-4.4374336565	5.46695288413	0.187022423725	5.03475734004	0.0802937987239	0.396186162404	-0.836089180126	-1.64284555264	0.556254128976	2.43899884616	1.77801062165	-1.1803973528	-0.265392259481	0.736670239333	-0.164771542891	-0.220326515027	0.483132443903	0.14523956605	0.709929151366	0.931728320257	-22.2794856977	-26.3475560348
21	4.81395782971	1.19131931936	-2.01999774382	5.78960044172	-1.62422015552	8.37139938643	0.16705254703	-0.0802258199133	-0.464586744369	0.718658623987	-0.352595968572	-0.910005246801	-0.984993318986	0.159346659012	0.237085920779	0.532849069506	-0.0433429553936	-0.0884495514996	0.329276270847	-0.0183408698624	0.390611093331	31.1014949698	3.92843069562	3.42294082746
22	0.685278767072	-0.691059746835	-0.528790098932	5.26828940894	-4.01450684411	4.91466146317	0.138199170598	-0.887377285469	-0.333166857006	0.835705188738	-0.0135706036047	-0.855098943962	-0.314786607217	0.0490629888028	0.468551451718	0.70142523535	-0.181110271032	-0.383965249304	0.882672892969	0.304556737677	0.701987569525	31.4119799783	-11.6403015844	19.1125944621
23	3.69946399158	-2.88041645167	3.3702986724	8.55250829009	-7.75911789631	8.82468366601	0.283814859451	-0.36144644338	-0.328831424353	0.0421263326346	-0.192934595423	-0.0446321265639	-0.259984134674	0.443316196648	-0.171813737455	0.491336084122	-0.108296906254	-0.121644389364	0.377667846618	0.0306332258515	0.350347997502	25.823397892	3.58673744568	8.02595715124
24	4.99754037873	0.463922398616	1.00359554396	5.04479237108	-0.316852704979	5.35810078581	0.168493967373	-0.254759196748	-0.461576937998	-0.572458846551	-0.242292170928	-0.485190421274	0.68534334479	0.300190203434	0.108161309173	0.425458309824	-0.00418303071069	-0.0151541352593	0.249912910272	0.0649853818766	0.284130196919	24.2487833908	-6.10382967416	2.34335281969
25	7.41798459751	-3.58147932463	0.779305411253	2.27225517897	-2.66872508419	9.79520921224	-0.219619597897	-0.355663226441	0.119599260379	0.624005440372	0.0948710269685	0.740804657312	0.387812771039	-1.03159603185	0.196365921223	0.226379855116	-0.0275614124615	-0.00980299490624	0.350554774879	-0.0193322894729	0.277628790801	12.855676442	-3.60387949924	5.31285458124
26	4.22310319519	-1.58404653092	-0.399963028217	2.64770270798	-2.83595195833	4.36901191964	0.146167794468	-0.433445153473	-0.477944671827	0.252112879277	-0.242566298096	-0.0222156727625	0.056238541772	0.324174393593	0.109350258144	0.419165293338	-0.0599346414592	-0.0797774702722	0.3563386632	0.0678060105713	0.260533272446	18.6725394164	-8.81091788343	10.2914972333
27	4.64977469085	-0.342398584491	0.864377833125	3.80391574908	-3.37894520468	5.67871311969	0.185578712748	-0.546009194115	-0.422809234597	0.669778472534	-0.448040811831	-0.199957037834	0.0964182345898	0.396983238581	0.258677648107	0.438334778969	-0.0592137896832	-0.114357770773	0.409291931743	0.0743020691851	0.313655680445	24.3871801941	-6.0929903617	12.4457811888
28	4.77947138854	0.100179000381	1.00551508161	4.0212488937	-0.38047130316	3.60256352007	-0.0186523260402	0.00392831507521	-0.353106422074	-0.37263424419	-0.096063432839	-0.354120831978	0.342300310125	-0.0859596562385	0.115818342109	0.435086135457	-0.0356781045426	-0.00290875964563	0.270594930176	0.0147343694066	0.262007559498	21.1811759309	-6.36844842264	-1.80208229843
29	8.87577857574	0.66229161402	1.68403598524	3.84280928322	1.06406266915	5.93226116469	-0.212562775687	0.21268245943	-0.568813489351	-1.38075942875	-0.146461656088	-0.502325926224	0.211623644114	0.664710177114	0.216285406422	0.468543984442	-0.0400065982771	0.0112979996073	0.294704181991	0.0475193202155	0.404517422278	27.981745615	-1.13195475388	-3.80226450359
30	4.12848347052	-3.01079584593	1.63305722174	6.57795104825	0.737382825992	4.52636871524	-0.114745659137	-0.361497454273	-0.665076002464	0.409606248493	-0.0608160981388	-0.566356014595	0.754878265719	0.47925386877	-0.0647345890343	0.162234683648	0.308982959179	-0.275802000401	0.252814989852	0.994422485202	0.659523362753	34.965480589	-12.3297981829	13.6673954911
31	5.34758416759	-3.11440666113	3.18799126562	4.85726530619	-3.31866979066	3.50257499458	-1.15881490929	0.252492553353	1.74086028535	-1.06993020379	-0.406288192801	-0.312131310547	-0.618112688534	1.43323906561	1.4235450693	0.603112997513	0.0464889846091	-0.114065919621	0.426125428114	0.109502647258	0.476285136964	24.3723447354	8.81732981646	-47.780022751
32	4.13003065082	2.10955721331	2.29418108697	1.36648949827	0.535628248749	2.81187581645	0.329059047538	0.807520550983	0.265985770707	-1.75698467373	-0.251525446502	0.455558196597	-0.00149129717271	0.235473963434	-0.0162222715393	1.21784741953	0.00799402147237	-0.236133245939	0.327984168817	0.00728823036213	0.519722399667	6.59059798769	8.7338227385	-62.0604378261
33	6.80073674302	-0.695318693694	4.28795021882	5.61816294452	-2.51005690941	9.2309177484	-0.32519924658	0.125128773095	0.351860973666	-1.06846976204	-0.462287286406	-0.954540065094	0.42169862033	1.25228132031	0.595151328769	0.548215748462	0.0948909781083	0.161074250206	0.432552779377	0.0461879592111	0.360471923369	22.8668128418	3.62036363893	-50.5379054755
34	5.77233367153	-0.484755880323	1.62237101028	4.33924660292	-1.84341192133	4.02597278674	-0.423594705327	0.115158340791	0.0357855685903	-0.388897050223	-0.118607181608	-0.531281219432	0.6142091668	0.688784631363	0.514846009137	0.515621637268	0.130363095241	0.0958874575367	0.29815640986	0.0599692752242	0.262781204136	17.7887098833	0.951525498831	-44.9956041684
35	2.80885410999	-2.81256542333	0.632233104731	3.39100905719	-0.641903496797	1.63125160642	0.171085078365	0.402177611906	-0.369525969607	-0.675963911722	-0.344578732318	0.65038772092	0.142506140461	-0.0394175771708	0.194978663054	0.583816775821	-0.00127172916132	-0.0411145427571	0.267029127781	-0.0258886467963	0.285595824983	7.65199568718	4.20846394638	-44.3565874753
36	2.52431003444	-1.4785102742	1.56796340976	0.966087019951	-1.33477428079	3.37159445763	0.140382422045	-0.0287639190792	0.219080215039	-0.118868371305	-0.0662297577837	-0.412429966663	1.62761916411	0.757747230816	-0.35255718802	1.29512913006	0.102383759787	-0.0587671913349	0.250063544867	-0.0988428426298	0.300576835964	15.3721358772	-9.07396672832	-46.8818000194
37	3.00129104492	1.69476348797	0.907577736816	3.91630084371	-1.14778799798	5.1654976127	-0.174228048468	0.189521677854	-0.249520528595	-1.03526116014	-0.096738202856	-0.266212854707	1.01846723363	0.450901948912	0.24860500475	0.900603613274	0.0982089660844	0.0176654741596	0.308810389074	-0.0130871127698	0.314264280676	14.7003080858	-2.34572235125	-53.1289658577
38	2.18801087502	1.70361224672	0.637169835056	1.76616856667	1.73714866626	3.981964917	0.204414897037	0.0566483737841	-0.0475761447722	-1.15987959976	-0.162243479528	0.208738299536	0.253030310824	-0.054303435463	-0.114728171647	0.595158265067	-0.0126879493695	-0.0863566736368	0.221627862006	-0.0352856194142	0.273764887871	9.9220869267	4.9234478267	-49.8112865282
39	1.02711782799	0.742604715017	0.7487716469	5.19750003139	-1.46004659292	2.68136604966	0.310641724847	-0.100102079936	0.377540199331	-0.492296550892	-0.115546391157	0.144215469495	0.00786142962361	0.136910797013	-0.181707124621	0.535335651031	-0.00528569204098	0.0117270074191	0.34260836844	-0.0195293434642	0.306514181628	11.2703173742	-3.74865714037	-37.4711125405
40	4.83162128604	-0.934775066659	-0.721255527291	4.39644356701	-2.86743263317	2.29094596037	-0.0337378185696	-0.713990743656	0.510864037926	-0.147319663014	0.07711374387	0.0384195808801	-0.145071028148	0.819236907699	0.0335046164335	0.561473082072	0.0173865687285	-0.0286979170752	0.359422141939	0.0445450255163	0.408146354402	18.2274369899	6.66991707525	-39.1940284366
41	2.5193619017	1.08670186586	-1.61501772203	7.56147555377	0.697451329421	4.85189069053	-0.690442184397	0.187561348749	1.06395737942	-1.34308755994	0.15867674799	0.601582145181	-0.127904875915	-0.522507769255	0.508055153729	0.841545935055	-0.0138799300381	-0.227717512485	0.259167187489	-0.0211405174673	0.460605084882	6.35779270911	13.0260123348	-56.9521134424
42	4.01679516064	0.806527017575	-2.85418220145	5.85347333224	1.57760253403	2.89364579385	0.687074021687	-1.45667704556	-0.546126730419	1.05765448588	-0.804861711636	0.178384402968	-0.103325851091	1.50357208513	0.349490584803	0.848055492284	-0.1583176703	-0.170867298306	0.626226793625	0.183481554312	0.502283446278	16.5817470697	-29.2100119779	42.7325686654
43	7.79877559977	1.58822940331	-0.0324132655673	4.68580928822	0.785786966394	4.08215333545	-0.364868026927	-1.02248124511	-0.142271331279	0.349978341397	0.0962286508129	0.354126160486	0.906572748922	-0.0619281757813	0.172283853194	0.758601464136	0.0498000431027	-0.133082230864	0.417022133767	0.0730009251639	0.52617791332	12.2397394082	-33.8449163758	33.4898333618
44	1.27079298126	-0.020958640547	-0.710859646133	4.12141122837	-2.97149747353	5.08026281228	0.214935215037	-0.00811515669162	-0.192368228897	-0.119719697049	-0.0228843624226	-0.126315794126	0.614900867607	-0.643140264354	-0.126166822646	0.921188543165	-0.106547074132	-0.134688988145	0.37891906296	-0.0596075317236	0.353449274848	0.662683221057	-31.758534647	23.6080051236
45	5.1573920809	-0.559669320217	-1.25202897056	2.15000562007	-0.256707316005	2.24835829016	-0.00238528468919	-0.587092735607	0.091317056786	0.512829825087	-0.146615924467	-0.223344450096	-0.0491178956512	0.281421269942	0.124271051954	0.703066078364	-0.0823930401212	-0.097976163659	0.309811401372	-0.000135234841418	0.256563058956	11.4634418886	-25.4757148188	35.9321466499
46	6.61807216669	0.573772409629	0.532261713995	8.42344479492	0.0903786514076	6.46064345119	-0.159358543941	0.530326603625	-0.727799944925	-1.1042312869	-0.128909191595	-0.456793954912	1.29683347432	0.482117978341	0.166043899862	0.77928966311	0.063604003626	0.0567549722786	0.374636131785	-0.0408495274825	0.408025332668	18.3160279517	-32.653714228	19.7652712162
47	2.15945934918	0.860671471108	-1.29174269	2.38477913497	-0.429014795288	4.77706532736	-0.00497515716713	-0.0680859202366	-0.182293989581	-0.0410448918701	-0.0647361408425	-0.220181907968	0.0817778814365	0.515051776752	0.053899188719	0.58501535296	-0.0225188757596	-0.107242589983	0.321225158149	0.00904077554159	0.329842978381	14.6476955409	-25.4728556136	28.325349811
48	7.8908658442	7.62119254005	2.19251001003	8.38796411272	4.99927914763	8.77302763338	-0.731917985255	1.54870855019	0.691537917502	-1.63769014854	1.07662205676	0.860379079483	-1.64115256233	-0.443450279315	0.332385830247	1.1741971444	0.0121084523649	-0.313679930802	0.455689982071	0.0436441742014	0.580606742466	0.0533423554437	-10.3071242615	15.9189826585
49	4.91836932158	0.459362205195	-0.719652422753	5.84284255897	-0.468371596341	5.92168349484	-0.0811241043289	0.414512913441	-0.176686112751	-0.645462720088	-0.0157030768157	-0.287180886722	-0.375032867023	-0.825608118682	-0.0653354959203	0.704175839486	0.314020682607	-0.175546408484	0.530580039716	-0.134076355702	0.400313455548	-6.29665751367	-14.8794712043	23.292873964
50	9.07366660216	-3.12455065925	1.41987537014	2.77224738748	-3.22363559782	4.95415656304	-0.369103980521	0.0184325785447	0.243749577202	0.980383468968	0.377687723563	0.509694197095	0.489570619187	-1.10750314293	-0.216726806394	0.509890135386	-0.145455028257	0.00915338562818	0.548269532821	0.0017899981507	0.325219350679	-4.0743651438	-25.8434771196	33.8789121248
51	3.52274666868	1.88090846807	1.28226646153	3.51068229874	0.704334398572	1.93146846715	-0.360324965777	0.114804353172	0.491970241514	-0.535684186521	0.159149716227	0.174161003204	-0.670521108605	-0.334429137813	0.264258486169	0.744496801982	0.035725133766	-0.156780385775	0.30764259605	-0.0539541984707	0.315668431212	1.37826322917	-16.2222055219	21.5740613262
52	1.36904415216	1.64806316459	-0.380266800578	4.55190070406	-3.1291454662	2.89124167399	0.319179014771	-1.50150093322	1.58883150503	0.601378386634	-0.0146916375916	0.990507445516	-1.52391166502	-0.603855200799	0.503688292642	1.17654542243	0.0757554369446	0.0376617086334	0.60052692117	-0.358492880372	0.54930054419	0.810911862277	-10.0374754228	40.9568927519
53	3.3872653123	3.98637390921	-0.947931427672	8.73001937772	-4.40758310467	2.95974424499	-0.216851574647	0.143003702523	1.32364978925	-0.342496920823	-0.306285141808	2.44597761726	-0.595644832534	-1.72015850993	0.551615979509	1.2039035983	0.394885356166	-0.291794484807	0.903801501035	-0.349888797957	0.99563337139	-5.33452726884	-4.37170657156	32.6912160322
54	0.88692069739	0.479080183406	-0.142279772099	3.72793934185	1.39579957196	0.650010758518	-0.334162313833	0.0227922073686	0.501456185049	-0.143734967881	-0.342482874619	0.400314144765	-0.990019510953	-0.751391436359	0.58580615333	0.792110808488	0.13774792256	-0.160565299936	0.377529995012	-0.100852521754	0.40709744406	-2.25372783438	-15.424257371	25.7666343722
55	5.53433908791	-2.33490688584	0.677431305872	6.45976651488	-0.529585297917	3.95388305283	-0.383512706308	0.713964867626	0.515783632627	0.0302939423867	-0.210551010503	-0.220655598902	-1.30896841223	0.0213844191888	0.444924197867	0.994318129261	-0.0262231049662	-0.192508993205	0.330122892122	-0.0614185256848	0.329389486849	10.3025982632	-8.55663723669	30.625903144
56	0.499639266646	0.08310583045	1.08828168492	2.45976437174	0.922746339521	2.6317529435	-0.495996197111	0.558095030894	-0.0933833895412	-0.861364976241	0.296409095675	0.337281616642	0.449779108772	-0.839771591406	0.0791419653202	0.565900805501	-0.0698870152148	-0.0757104930023	0.253625877011	-0.0580256035327	0.429668668817	-6.38425643173	-37.050327281	-5.3293436152
57	2.56074750416	-1.28163870221	0.958527879216	3.7358844789	2.27398112398	2.80518316042	0.202226323485	-0.197290313698	0.340790009524	-0.339136309153	-0.112289369159	0.761002025617	-0.0771191778312	-0.310187589663	0.0434077743722	0.411849650426	-0.0544913173717	-0.0849685594551	0.250876954578	-0.0984188167483	0.4469090713	-12.1483696425	-31.5501146378	-0.355222150295
58	2.09589337723	0.159737440407	-0.503402598609	4.66358601424	1.36949550445	2.41051027843	-0.106534910487	0.131895768921	0.148793483916	-0.471767563919	-0.0368312746265	0.340971269696	-0.433235771062	-0.195734281765	0.119748473871	0.417849157875	-0.0282455018935	-0.0881029504636	0.27095516345	-0.0145717995003	0.232973001751	-3.27365457541	-27.329901907	0.915332221282
59	1.73112672357	0.0219574471807	-1.58823484019	5.00865967598	1.49991626145	6.14950069127	-0.0717661603997	-0.038629473987	-0.102535392586	-0.29614887385	-0.0721053020133	0.118675765623	0.264277370444	-0.0487032992728	0.119591992726	0.47255479259	-0.0313003327347	-0.11085649611	0.213050451743	0.017013690179	0.245881063037	0.678855475466	-33.6352101436	-1.491274086
60	3.53146525406	-0.499540346212	-0.518675443618	4.16439183297	2.16594715701	3.20475665684	0.346684119706	-0.269514427386	0.00746315297221	-0.0961758346512	-0.0234331617168	-0.226196965579	0.145496697268	0.100849942989	-0.315613750335	0.652162535352	-0.03510572991	-0.120964324239	0.342821960405	-0.0479873638931	0.314549367562	1.56008223625	-25.8837023578	11.4998193585
61	3.92367155514	-2.41150369916	-2.9920169777	7.42097156725	3.70736619086	6.82775839191	0.0988491551456	-0.654266453071	-0.037261809427	1.89147696228	0.0192326034041	-0.442894321271	1.60369629071	-0.789903828299	-0.0213071818997	0.69738876477	-0.0702878577337	-0.115526043528	0.432063097165	-0.107073978659	0.384659425019	-5.72814372466	-35.9156778139	10.519847754
62	3.18858769475	3.88410337561	-1.63805354207	7.77742583447	-3.08791795711	2.77204746149	-0.78389915663	0.582480785559	-1.19163800221	-1.08120089938	0.0950838170758	-0.774429765703	0.801974292757	-0.351401759314	0.578548934949	0.826349888865	-0.0731619543262	-0.0962984088532	0.358109430586	-0.0682260159893	0.401419665063	2.53088837414	-40.6719886899	-10.0793248999
63	1.96167722175	-0.704652351221	-0.987403542789	6.20011206448	5.3136899924	8.74684598214	0.068990984348	-0.236485187767	-0.044001772045	0.238035305859	-0.148900505425	0.223304584249	0.556570239361	-0.0581190906558	0.021271123061	0.296918474639	-0.0245940733962	-0.0200364547415	0.232046902283	0.0169807789987	0.263054778051	-5.64166855741	-33.3584608206	60.9859524658
64	5.13127580751	-0.730058161412	-1.83212270687	2.23989142446	-0.826378221776	4.99681271103	-0.271397495264	-0.131077191314	0.254580637578	0.258150997539	0.208044251505	-0.126173109783	-0.43662899964	-0.00110174054066	0.0743919597077	0.435581174246	0.0192254378659	-0.0620607216752	0.21880754983	-0.0490993873376	0.195933117043	0.57291119992	-27.8016814826	53.1832625247
65	3.57460288158	0.0763202602906	-0.155790820838	6.41834917712	1.80378583327	5.07426500535	0.149526843698	-0.353103442272	0.114321337599	0.639236758083	-0.261893144504	0.0448822406937	-0.190603898402	0.182585750251	0.107327420522	0.321928135565	-0.05661923455	-0.0425313962926	0.250575050577	-0.0179472224604	0.195633996683	3.30773207818	-30.0692433024	60.4516014536
66	4.24090005709	-0.757744058795	-1.16421504929	0.327062125498	-0.627453128605	4.24464189222	0.208693880944	-0.183588172053	0.0995414435334	-0.311747650343	-0.0711739005472	0.0169635637832	-0.479126895379	-0.457990442222	-0.176006511903	0.469796192354	-0.0266260411624	-0.0601152302446	0.217417491248	-0.024503008916	0.325682349092	-4.02377258474	-24.3166843706	59.0536816515
67	7.5413617899	0.0636787200362	-0.68316008345	4.12421903126	-0.173141756638	4.30296564149	0.313474930368	0.451344412107	0.804111381903	-0.807616496098	-0.337311169231	-0.0282276959842	-0.275111437507	0.0985792882953	0.0566774173172	0.477099902033	-0.0160055583506	-0.0252686475368	0.360332151592	0.0216270090052	0.275038187086	2.84295196748	-24.5793147061	45.509216984
68	5.22172663061	4.21260244111	-3.19993510654	6.19869855731	-4.1021966137	5.70546875373	0.129766438305	0.57873509674	0.563104377717	-0.37913318286	0.262887245617	0.731176021432	-0.486232218247	-0.687831861239	-0.34643558327	0.476798048578	0.0477119597383	-0.0889856484925	0.345564120876	0.0498747728622	0.350803518187	-7.72909885907	-31.1740360586	47.6184373365
69	5.76012556324	0.407519090497	0.579248947706	3.58930953092	-2.29414886871	1.9370933917	0.181712666807	-0.652862266151	0.608126521234	0.641325485033	-0.215107192594	0.0919383403712	-0.214677249576	-0.259505559954	-0.0668751656104	0.392899077653	-0.0579024863	0.139564566392	0.505921859473	-0.0653993709529	0.300473082293	-10.1050382529	-22.0133844052	67.6990280139

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -3 through 11 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 12 through 22 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 23 through 47 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 48 through 57 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 58 through 66 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 67 through 71 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 72 through 86 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 87 through 95 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 96 through 109 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 110 through 115 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid -3 through 11 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 12 through 22 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 23 through 45 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 46 through 57 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 58 through 71 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 72 through 78 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 79 through 86 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 87 through 95 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 96 through 109 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 110 through 116 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 1 through 7 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 8 through 17 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 18 through 28 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 29 through 51 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 52 through 60 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 61 through 73 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 74 through 91 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 92 through 113 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 114 through 123 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 124 through 130 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 1 through 7 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 8 through 17 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 18 through 28 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 29 through 39 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 40 through 51 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 52 through 60 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 61 through 83 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 84 through 100 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 101 through 113 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 114 through 123 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 124 through 131 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid -3 through 5 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 6 through 11 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 12 through 22 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 23 through 45 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 46 through 71 )
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 72 through 113 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid -1 through 5 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 6 through 11 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 12 through 22 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 23 through 47 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 48 through 57 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 58 through 71 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 72 through 95 )
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 96 through 113 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 1 through 17 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 18 through 28 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 29 through 83 )
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 84 through 100 )
60	X-RAY DIFFRACTION	60	chain 'G' and (resid 101 through 113 )
61	X-RAY DIFFRACTION	61	chain 'G' and (resid 114 through 123 )
62	X-RAY DIFFRACTION	62	chain 'G' and (resid 124 through 131 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 1 through 28 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 29 through 60 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 61 through 83 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 84 through 100 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 101 through 113 )
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 114 through 123 )
69	X-RAY DIFFRACTION	69	chain 'H' and (resid 124 through 130 )